(3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C41H55N5O6 — CID 59725099

About (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59725099) has the molecular formula C41H55N5O6 and a molecular weight of 713.92 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59725099
• Molecular Formula: C41H55N5O6
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.42
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H](CO)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2cccc(N)c2)cc(N(C)C)c1
• InChI: InChI=1S/C41H55N5O6/c1-24-34-19-29(41(34,2)3)20-35(24)44-40(50)37-33(22-47)36(23-48)52-46(37)21-26-10-8-12-32(38(26)51-6)27-16-28(18-31(17-27)45(4)5)39(49)43-14-13-25-9-7-11-30(42)15-25/h7-12,15-18,24,29,33-37,47-48H,13-14,19-23,42H2,1-6H3,(H,43,49)(H,44,50)/t24-,29-,33+,34+,35-,36-,37-/m0/s1
• InChIKey: CIDQFOOQFBFEAE-ZXNAWZPBSA-N
• XLogP: 4.26
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59725099) is (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H](CO)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2cccc(N)c2)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is CIDQFOOQFBFEAE-ZXNAWZPBSA-N. The full InChI is InChI=1S/C41H55N5O6/c1-24-34-19-29(41(34,2)3)20-35(24)44-40(50)37-33(22-47)36(23-48)52-46(37)21-26-10-8-12-32(38(26)51-6)27-16-28(18-31(17-27)45(4)5)39(49)43-14-13-25-9-7-11-30(42)15-25/h7-12,15-18,24,29,33-37,47-48H,13-14,19-23,42H2,1-6H3,(H,43,49)(H,44,50)/t24-,29-,33+,34+,35-,36-,37-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 713.92 g/mol, XLogP of 4.26, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[2-(3-aminophenyl)ethylcarbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4,5-bis(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 59725099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).